REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yl4_1_L DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.584 176.600 -0.027 0.000 1.382 2 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 2 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 3 Q N 1.379 121.111 119.800 -0.114 0.000 2.293 3 Q HA 0.303 4.643 4.340 0.000 0.000 0.261 3 Q C -1.625 174.357 176.000 -0.029 0.000 0.960 3 Q CA -0.493 55.361 55.803 0.086 0.000 0.882 3 Q CB 1.001 29.811 28.738 0.120 0.000 1.275 3 Q HN 0.179 nan 8.270 nan 0.000 0.445 4 Y N 2.125 122.530 120.300 0.176 0.000 2.393 4 Y HA 0.407 4.957 4.550 0.000 0.000 0.341 4 Y C -0.596 175.390 175.900 0.144 0.000 0.988 4 Y CA -1.288 56.892 58.100 0.133 0.000 1.078 4 Y CB 1.462 39.948 38.460 0.044 0.000 1.203 4 Y HN 0.621 nan 8.280 nan 0.000 0.453 5 Y N 1.015 121.328 120.300 0.021 0.000 2.387 5 Y HA 0.768 5.318 4.550 0.000 0.000 0.330 5 Y C -0.064 175.639 175.900 -0.328 0.000 1.133 5 Y CA -1.083 56.755 58.100 -0.436 0.000 1.152 5 Y CB 1.672 39.788 38.460 -0.572 0.000 1.215 5 Y HN 0.805 nan 8.280 nan 0.000 0.466 6 G N 3.039 111.794 108.800 -0.075 0.000 2.737 6 G HA2 0.337 4.297 3.960 0.000 0.000 0.290 6 G HA3 0.337 4.297 3.960 0.000 0.000 0.290 6 G C -1.552 173.190 174.900 -0.263 0.000 1.482 6 G CA -0.465 44.514 45.100 -0.203 0.000 1.017 6 G HN 0.536 nan 8.290 nan 0.000 0.529 7 T N 1.389 115.690 114.554 -0.421 0.000 2.744 7 T HA 0.633 4.983 4.350 0.000 0.000 0.291 7 T C 0.365 175.003 174.700 -0.104 0.000 0.957 7 T CA -0.137 61.789 62.100 -0.291 0.000 1.002 7 T CB 1.350 69.966 68.868 -0.421 0.000 0.919 7 T HN 0.783 nan 8.240 nan 0.000 0.468 8 G N 3.648 112.440 108.800 -0.013 0.000 2.805 8 G HA2 0.579 4.539 3.960 0.000 0.000 0.283 8 G HA3 0.579 4.539 3.960 0.000 0.000 0.283 8 G C -0.775 174.145 174.900 0.035 0.000 1.508 8 G CA -0.746 44.369 45.100 0.024 0.000 1.042 8 G HN 0.558 nan 8.290 nan 0.000 0.543 9 R N 1.420 121.934 120.500 0.022 0.000 2.621 9 R HA 0.768 5.108 4.340 0.000 0.000 0.292 9 R C -0.307 176.003 176.300 0.017 0.000 0.969 9 R CA -0.956 55.157 56.100 0.023 0.000 0.887 9 R CB 3.016 33.327 30.300 0.019 0.000 1.180 9 R HN 0.724 nan 8.270 nan 0.000 0.450 10 R N 1.238 121.748 120.500 0.016 0.000 2.690 10 R HA 0.194 4.534 4.340 0.000 0.000 0.269 10 R C -1.322 174.982 176.300 0.006 0.000 1.037 10 R CA -0.892 55.214 56.100 0.009 0.000 0.877 10 R CB 1.425 31.730 30.300 0.008 0.000 1.255 10 R HN 0.556 nan 8.270 nan 0.000 0.467 11 K N 2.860 123.261 120.400 0.002 0.000 4.444 11 K HA -0.202 4.118 4.320 0.000 0.000 0.281 11 K C -0.136 176.466 176.600 0.003 0.000 0.817 11 K CA 1.452 57.739 56.287 0.001 0.000 0.793 11 K CB -0.447 32.051 32.500 -0.003 0.000 1.784 11 K HN 0.815 nan 8.250 nan 0.000 0.424 12 E N -1.999 118.204 120.200 0.005 0.000 2.360 12 E HA -0.282 4.068 4.350 0.000 0.000 0.236 12 E C -0.773 175.833 176.600 0.010 0.000 1.312 12 E CA 1.741 58.146 56.400 0.007 0.000 0.714 12 E CB -1.868 27.835 29.700 0.005 0.000 1.202 12 E HN 0.606 nan 8.360 nan 0.000 0.386 13 A N 0.102 122.929 122.820 0.012 0.000 2.335 13 A HA 0.589 4.909 4.320 0.000 0.000 0.304 13 A C -0.379 177.220 177.584 0.024 0.000 1.118 13 A CA -0.570 51.477 52.037 0.016 0.000 0.757 13 A CB 1.931 20.938 19.000 0.011 0.000 1.188 13 A HN 0.169 nan 8.150 nan 0.000 0.460 14 V N 2.215 122.147 119.914 0.030 0.000 2.328 14 V HA 0.630 4.750 4.120 0.000 0.000 0.278 14 V C 0.451 176.579 176.094 0.057 0.000 1.021 14 V CA -0.225 62.101 62.300 0.044 0.000 0.838 14 V CB 1.151 33.002 31.823 0.047 0.000 0.999 14 V HN 1.109 nan 8.190 nan 0.000 0.447 15 A N 5.518 128.381 122.820 0.072 0.000 2.267 15 A HA 0.684 5.004 4.320 0.000 0.000 0.315 15 A C 0.080 177.749 177.584 0.141 0.000 1.297 15 A CA -0.634 51.461 52.037 0.096 0.000 0.865 15 A CB 0.409 19.465 19.000 0.094 0.000 1.165 15 A HN 0.804 nan 8.150 nan 0.000 0.513 16 R N 3.590 124.208 120.500 0.197 0.000 2.332 16 R HA 0.507 4.847 4.340 0.000 0.000 0.306 16 R C -1.478 175.055 176.300 0.388 0.000 1.117 16 R CA -0.131 56.189 56.100 0.368 0.000 1.108 16 R CB 0.479 31.001 30.300 0.370 0.000 1.126 16 R HN 0.467 nan 8.270 nan 0.000 0.548 17 V N 5.168 125.252 119.914 0.284 0.000 2.532 17 V HA 0.560 4.680 4.120 0.000 0.000 0.295 17 V C -0.628 175.592 176.094 0.210 0.000 1.041 17 V CA -0.411 62.050 62.300 0.268 0.000 0.926 17 V CB 1.373 33.297 31.823 0.169 0.000 0.992 17 V HN 0.474 nan 8.190 nan 0.000 0.457 18 F N 3.760 123.759 119.950 0.083 0.000 2.581 18 F HA 0.661 5.188 4.527 0.000 0.000 0.311 18 F C -0.381 175.505 175.800 0.144 0.000 1.113 18 F CA -0.671 57.389 58.000 0.101 0.000 0.935 18 F CB 1.674 40.667 39.000 -0.012 0.000 1.232 18 F HN 0.170 nan 8.300 nan 0.000 0.445 19 L N 3.576 124.998 121.223 0.332 0.000 2.365 19 L HA 0.693 5.033 4.340 0.000 0.000 0.273 19 L C -0.781 176.367 176.870 0.464 0.000 1.000 19 L CA -0.762 54.248 54.840 0.284 0.000 0.819 19 L CB 2.477 44.541 42.059 0.008 0.000 1.284 19 L HN 0.651 nan 8.230 nan 0.000 0.418 20 R N 3.232 124.042 120.500 0.516 0.000 2.628 20 R HA 0.415 4.755 4.340 0.000 0.000 0.288 20 R C -2.610 173.827 176.300 0.228 0.000 0.980 20 R CA -2.003 54.379 56.100 0.469 0.000 0.891 20 R CB 1.905 32.335 30.300 0.217 0.000 1.188 20 R HN 0.277 nan 8.270 nan 0.000 0.450 21 P HA -0.171 nan 4.420 nan 0.000 0.257 21 P C -0.205 176.799 177.300 -0.493 0.000 1.144 21 P CA 0.911 63.427 63.100 -0.975 0.000 0.761 21 P CB 0.513 31.916 31.700 -0.495 0.000 0.734 22 G N 2.475 110.966 108.800 -0.515 0.000 2.929 22 G HA2 0.107 4.067 3.960 0.000 0.000 0.123 22 G HA3 0.107 4.067 3.960 0.000 0.000 0.123 22 G C -0.459 174.349 174.900 -0.153 0.000 1.212 22 G CA 0.039 45.009 45.100 -0.216 0.000 1.238 22 G HN 0.534 nan 8.290 nan 0.000 0.617 23 N N -1.330 117.329 118.700 -0.069 0.000 2.677 23 N HA 0.481 5.221 4.740 0.000 0.000 0.256 23 N C 0.011 175.516 175.510 -0.008 0.000 1.441 23 N CA -0.008 53.016 53.050 -0.042 0.000 0.902 23 N CB 1.101 39.566 38.487 -0.035 0.000 1.540 23 N HN 0.735 nan 8.380 nan 0.000 0.382 24 G N 0.977 109.770 108.800 -0.012 0.000 4.040 24 G HA2 0.527 4.487 3.960 0.000 0.000 0.328 24 G HA3 0.527 4.487 3.960 0.000 0.000 0.328 24 G C -1.448 173.436 174.900 -0.027 0.000 1.503 24 G CA -0.185 44.904 45.100 -0.017 0.000 0.909 24 G HN 0.415 nan 8.290 nan 0.000 0.495 25 K N -0.264 120.131 120.400 -0.009 0.000 2.575 25 K HA 0.705 5.025 4.320 0.000 0.000 0.279 25 K C -1.332 175.290 176.600 0.037 0.000 0.969 25 K CA -0.785 55.503 56.287 0.001 0.000 0.868 25 K CB 3.048 35.551 32.500 0.005 0.000 1.457 25 K HN 0.113 nan 8.250 nan 0.000 0.426 26 V N 0.791 120.742 119.914 0.062 0.000 2.711 26 V HA 0.320 4.440 4.120 0.000 0.000 0.304 26 V C -0.923 175.245 176.094 0.124 0.000 1.097 26 V CA -0.919 61.450 62.300 0.115 0.000 0.906 26 V CB 2.071 33.990 31.823 0.160 0.000 1.015 26 V HN 0.834 nan 8.190 nan 0.000 0.427 27 T N 3.910 118.570 114.554 0.177 0.000 2.992 27 T HA 0.248 4.598 4.350 0.000 0.000 0.299 27 T C 0.140 174.977 174.700 0.228 0.000 1.027 27 T CA -0.125 62.109 62.100 0.224 0.000 1.001 27 T CB 0.271 69.334 68.868 0.326 0.000 1.005 27 T HN 0.430 nan 8.240 nan 0.000 0.599 28 V N 4.583 124.556 119.914 0.098 0.000 2.403 28 V HA 0.067 4.187 4.120 0.000 0.000 0.265 28 V C 1.259 177.325 176.094 -0.047 0.000 1.034 28 V CA -0.605 61.701 62.300 0.010 0.000 1.036 28 V CB -0.748 31.053 31.823 -0.037 0.000 1.032 28 V HN 0.957 nan 8.190 nan 0.000 0.478 29 N N 4.435 123.069 118.700 -0.110 0.000 2.730 29 N HA -0.199 4.541 4.740 0.000 0.000 0.266 29 N C 0.682 176.156 175.510 -0.060 0.000 0.949 29 N CA 1.185 54.138 53.050 -0.162 0.000 0.829 29 N CB -0.829 37.540 38.487 -0.197 0.000 0.916 29 N HN 1.521 nan 8.380 nan 0.000 0.558 30 G N -0.032 108.810 108.800 0.070 0.000 2.587 30 G HA2 -0.100 3.860 3.960 0.000 0.000 0.274 30 G HA3 -0.100 3.860 3.960 0.000 0.000 0.274 30 G C -0.453 174.481 174.900 0.056 0.000 1.046 30 G CA 0.394 45.558 45.100 0.106 0.000 1.308 30 G HN 0.830 nan 8.290 nan 0.000 0.529 31 Q N -0.816 119.026 119.800 0.069 0.000 3.045 31 Q HA 0.136 4.476 4.340 0.000 0.000 0.293 31 Q C -1.042 174.994 176.000 0.061 0.000 0.907 31 Q CA -0.657 55.183 55.803 0.062 0.000 0.838 31 Q CB 0.391 29.172 28.738 0.072 0.000 1.776 31 Q HN 0.506 nan 8.270 nan 0.000 0.545 32 D N 0.332 120.769 120.400 0.060 0.000 2.341 32 D HA 0.072 4.712 4.640 0.000 0.000 0.245 32 D C 0.341 176.643 176.300 0.004 0.000 1.106 32 D CA 0.076 54.107 54.000 0.052 0.000 0.905 32 D CB 0.752 41.586 40.800 0.056 0.000 1.202 32 D HN 0.489 nan 8.370 nan 0.000 0.426 33 F N 3.725 123.551 119.950 -0.206 0.000 2.000 33 F HA -0.261 4.266 4.527 0.000 0.000 0.296 33 F C 1.897 177.343 175.800 -0.590 0.000 1.159 33 F CA 1.657 59.336 58.000 -0.536 0.000 1.183 33 F CB -0.241 38.504 39.000 -0.424 0.000 0.959 33 F HN 0.406 nan 8.300 nan 0.000 0.490 34 N N 0.556 119.316 118.700 0.100 0.000 2.585 34 N HA -0.162 4.578 4.740 0.000 0.000 0.188 34 N C 1.549 177.104 175.510 0.075 0.000 1.102 34 N CA 1.039 54.167 53.050 0.129 0.000 0.920 34 N CB -0.334 38.277 38.487 0.207 0.000 0.963 34 N HN 0.505 nan 8.380 nan 0.000 0.447 35 E N 0.522 120.749 120.200 0.046 0.000 2.001 35 E HA -0.171 4.179 4.350 0.000 0.000 0.195 35 E C 1.707 178.393 176.600 0.143 0.000 1.002 35 E CA 1.088 57.540 56.400 0.087 0.000 0.819 35 E CB -0.331 29.424 29.700 0.093 0.000 0.769 35 E HN 0.238 nan 8.360 nan 0.000 0.454 36 Y N 0.144 120.470 120.300 0.043 0.000 2.181 36 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 36 Y C 1.512 177.597 175.900 0.307 0.000 1.146 36 Y CA 1.524 59.729 58.100 0.175 0.000 1.164 36 Y CB -0.261 38.351 38.460 0.254 0.000 0.982 36 Y HN 0.129 nan 8.280 nan 0.000 0.515 37 F N 0.434 120.317 119.950 -0.112 0.000 2.772 37 F HA -0.037 4.490 4.527 0.000 0.000 0.302 37 F C 0.841 176.584 175.800 -0.094 0.000 1.225 37 F CA -0.650 57.248 58.000 -0.170 0.000 1.429 37 F CB -0.455 38.373 39.000 -0.287 0.000 1.104 37 F HN -0.105 nan 8.300 nan 0.000 0.550 38 Q N 1.446 121.302 119.800 0.093 0.000 3.752 38 Q HA -0.172 4.168 4.340 0.000 0.000 0.392 38 Q C 1.405 177.428 176.000 0.039 0.000 1.028 38 Q CA 0.936 56.766 55.803 0.046 0.000 1.306 38 Q CB -0.395 28.339 28.738 -0.006 0.000 1.018 38 Q HN 0.719 nan 8.270 nan 0.000 0.460 39 G N 3.308 112.146 108.800 0.064 0.000 2.360 39 G HA2 -0.294 3.666 3.960 0.000 0.000 0.302 39 G HA3 -0.294 3.666 3.960 0.000 0.000 0.302 39 G C 0.244 175.169 174.900 0.041 0.000 0.985 39 G CA 0.626 45.758 45.100 0.053 0.000 0.767 39 G HN 0.556 nan 8.290 nan 0.000 0.513 40 L N 0.543 121.792 121.223 0.044 0.000 2.312 40 L HA 0.221 4.561 4.340 0.000 0.000 0.287 40 L C 2.039 178.928 176.870 0.032 0.000 1.091 40 L CA -0.928 53.915 54.840 0.005 0.000 0.846 40 L CB 1.135 43.161 42.059 -0.055 0.000 1.219 40 L HN -0.048 nan 8.230 nan 0.000 0.439 41 V N 2.243 122.174 119.914 0.028 0.000 2.592 41 V HA -0.334 3.786 4.120 0.000 0.000 0.262 41 V C 2.579 178.700 176.094 0.045 0.000 1.108 41 V CA 1.608 63.934 62.300 0.043 0.000 1.121 41 V CB -0.842 30.995 31.823 0.024 0.000 0.689 41 V HN 0.800 nan 8.190 nan 0.000 0.479 42 R N -0.104 120.396 120.500 0.000 0.000 2.091 42 R HA -0.132 4.208 4.340 0.000 0.000 0.238 42 R C 2.417 178.735 176.300 0.029 0.000 1.136 42 R CA 1.554 57.635 56.100 -0.031 0.000 0.959 42 R CB -1.228 28.993 30.300 -0.132 0.000 0.856 42 R HN 0.556 nan 8.270 nan 0.000 0.437 43 A N 1.204 124.080 122.820 0.094 0.000 1.906 43 A HA -0.314 4.006 4.320 0.000 0.000 0.236 43 A C 2.207 180.149 177.584 0.596 0.000 1.793 43 A CA 3.513 55.821 52.037 0.451 0.000 0.813 43 A CB -1.562 17.787 19.000 0.583 0.000 0.841 43 A HN 0.297 nan 8.150 nan 0.000 0.491 44 V N -2.254 117.918 119.914 0.430 0.000 2.876 44 V HA -0.154 3.966 4.120 0.000 0.000 0.265 44 V C 2.308 178.562 176.094 0.268 0.000 1.135 44 V CA 2.323 64.811 62.300 0.313 0.000 1.152 44 V CB -2.041 29.886 31.823 0.174 0.000 0.727 44 V HN 1.001 nan 8.190 nan 0.000 0.511 45 A N 0.460 123.431 122.820 0.251 0.000 2.015 45 A HA 0.385 4.705 4.320 0.000 0.000 0.219 45 A C 1.902 179.631 177.584 0.243 0.000 1.163 45 A CA 1.267 53.413 52.037 0.182 0.000 0.646 45 A CB -0.553 18.507 19.000 0.100 0.000 0.806 45 A HN 1.317 nan 8.150 nan 0.000 0.448 46 A N -0.535 122.529 122.820 0.407 0.000 3.245 46 A HA 0.620 4.940 4.320 0.000 0.000 0.282 46 A C 0.421 178.221 177.584 0.360 0.000 1.417 46 A CA -0.062 52.243 52.037 0.447 0.000 1.149 46 A CB -0.180 19.211 19.000 0.652 0.000 1.155 46 A HN 0.681 nan 8.150 nan 0.000 0.602 47 L N -0.956 120.391 121.223 0.207 0.000 5.234 47 L HA 0.065 4.405 4.340 0.000 0.000 0.532 47 L C 1.448 178.363 176.870 0.076 0.000 0.771 47 L CA 0.919 55.808 54.840 0.081 0.000 2.180 47 L CB -0.603 41.429 42.059 -0.044 0.000 1.966 47 L HN 0.560 nan 8.230 nan 0.000 0.597 48 E N 2.160 122.432 120.200 0.121 0.000 2.065 48 E HA -0.147 4.203 4.350 0.000 0.000 0.201 48 E C -0.889 175.780 176.600 0.114 0.000 1.016 48 E CA 2.701 59.169 56.400 0.114 0.000 0.818 48 E CB -0.771 29.014 29.700 0.140 0.000 0.749 48 E HN 0.361 nan 8.360 nan 0.000 0.453 49 P HA -0.232 nan 4.420 nan 0.000 0.218 49 P C 1.757 179.045 177.300 -0.020 0.000 1.154 49 P CA 1.317 64.440 63.100 0.038 0.000 0.872 49 P CB -0.179 31.472 31.700 -0.081 0.000 0.790 50 L N -1.018 120.202 121.223 -0.006 0.000 1.989 50 L HA -0.210 4.130 4.340 0.000 0.000 0.211 50 L C 2.811 179.676 176.870 -0.008 0.000 1.071 50 L CA 1.863 56.691 54.840 -0.019 0.000 0.749 50 L CB -0.474 41.572 42.059 -0.021 0.000 0.890 50 L HN -0.143 nan 8.230 nan 0.000 0.431 51 R N -0.037 120.467 120.500 0.007 0.000 2.165 51 R HA -0.273 4.067 4.340 0.000 0.000 0.254 51 R C 2.187 178.481 176.300 -0.010 0.000 1.153 51 R CA 1.650 57.754 56.100 0.007 0.000 0.971 51 R CB -1.144 29.170 30.300 0.024 0.000 0.878 51 R HN 0.591 nan 8.270 nan 0.000 0.449 52 A N -0.729 122.080 122.820 -0.018 0.000 1.962 52 A HA -0.317 4.003 4.320 0.000 0.000 0.239 52 A C 1.949 179.472 177.584 -0.102 0.000 1.810 52 A CA 2.799 54.796 52.037 -0.067 0.000 0.738 52 A CB -0.743 18.190 19.000 -0.111 0.000 0.839 52 A HN 0.223 nan 8.150 nan 0.000 0.533 53 V N -2.213 117.656 119.914 -0.075 0.000 3.485 53 V HA 0.201 4.321 4.120 0.000 0.000 0.280 53 V C 0.059 176.142 176.094 -0.019 0.000 1.495 53 V CA 0.564 62.826 62.300 -0.065 0.000 1.018 53 V CB 0.277 32.061 31.823 -0.065 0.000 0.818 53 V HN 0.710 nan 8.190 nan 0.000 0.436 54 D N 1.361 121.757 120.400 -0.007 0.000 3.948 54 D HA -0.047 4.593 4.640 0.000 0.000 0.244 54 D C -0.602 175.706 176.300 0.014 0.000 1.039 54 D CA 0.940 54.941 54.000 0.003 0.000 1.099 54 D CB -1.024 39.776 40.800 -0.000 0.000 0.877 54 D HN 0.821 nan 8.370 nan 0.000 0.401 55 A N 3.391 126.220 122.820 0.016 0.000 2.401 55 A HA 0.378 4.698 4.320 0.000 0.000 0.313 55 A C 0.117 177.714 177.584 0.021 0.000 1.013 55 A CA 0.001 52.052 52.037 0.023 0.000 1.034 55 A CB 0.369 19.394 19.000 0.043 0.000 1.324 55 A HN 0.374 nan 8.150 nan 0.000 0.366 56 L N 2.714 123.939 121.223 0.003 0.000 2.316 56 L HA 0.339 4.679 4.340 0.000 0.000 0.207 56 L C 1.896 178.765 176.870 -0.001 0.000 1.070 56 L CA 1.369 56.202 54.840 -0.012 0.000 0.820 56 L CB 0.239 42.270 42.059 -0.045 0.000 0.992 56 L HN 0.902 nan 8.230 nan 0.000 0.466 57 G N -0.249 108.550 108.800 -0.003 0.000 3.028 57 G HA2 -0.085 3.875 3.960 0.000 0.000 0.205 57 G HA3 -0.085 3.875 3.960 0.000 0.000 0.205 57 G C 1.160 176.060 174.900 -0.001 0.000 1.182 57 G CA -0.103 44.993 45.100 -0.007 0.000 0.860 57 G HN 0.320 nan 8.290 nan 0.000 0.507 58 R N -0.652 119.874 120.500 0.042 0.000 2.104 58 R HA 0.111 4.451 4.340 0.000 0.000 0.219 58 R C 0.331 176.642 176.300 0.019 0.000 1.150 58 R CA 0.584 56.732 56.100 0.079 0.000 0.900 58 R CB -0.218 30.236 30.300 0.257 0.000 0.804 58 R HN 0.306 nan 8.270 nan 0.000 0.448 59 F N 0.674 120.581 119.950 -0.071 0.000 2.410 59 F HA 0.171 4.698 4.527 0.000 0.000 0.324 59 F C 0.473 176.255 175.800 -0.029 0.000 1.093 59 F CA -1.053 56.911 58.000 -0.061 0.000 1.028 59 F CB 0.451 39.401 39.000 -0.083 0.000 1.309 59 F HN 0.011 nan 8.300 nan 0.000 0.499 60 D N 1.007 121.501 120.400 0.158 0.000 2.317 60 D HA 0.456 5.096 4.640 0.000 0.000 0.234 60 D C -1.082 175.323 176.300 0.176 0.000 1.112 60 D CA -0.062 53.997 54.000 0.098 0.000 0.840 60 D CB 1.147 41.970 40.800 0.039 0.000 1.078 60 D HN 0.571 nan 8.370 nan 0.000 0.486 61 A N 4.169 127.083 122.820 0.156 0.000 2.304 61 A HA 0.499 4.819 4.320 0.000 0.000 0.323 61 A C -1.477 176.259 177.584 0.253 0.000 1.195 61 A CA -0.628 51.528 52.037 0.198 0.000 0.826 61 A CB 0.833 19.928 19.000 0.159 0.000 1.184 61 A HN 0.551 nan 8.150 nan 0.000 0.496 62 Y N 1.939 122.306 120.300 0.111 0.000 2.457 62 Y HA 0.709 5.259 4.550 0.000 0.000 0.343 62 Y C -1.565 174.398 175.900 0.104 0.000 0.994 62 Y CA -1.686 56.455 58.100 0.067 0.000 1.031 62 Y CB 1.568 40.036 38.460 0.013 0.000 1.246 62 Y HN 0.567 nan 8.280 nan 0.000 0.449 63 I N 3.446 123.942 120.570 -0.124 0.000 2.752 63 I HA 0.399 4.569 4.170 0.000 0.000 0.295 63 I C -0.701 175.261 176.117 -0.258 0.000 1.219 63 I CA -0.516 60.719 61.300 -0.109 0.000 1.030 63 I CB 2.658 40.712 38.000 0.090 0.000 1.259 63 I HN 0.573 nan 8.210 nan 0.000 0.423 64 T N 4.126 118.581 114.554 -0.165 0.000 2.799 64 T HA 0.772 5.122 4.350 0.000 0.000 0.286 64 T C -0.667 174.013 174.700 -0.033 0.000 0.973 64 T CA -0.687 61.320 62.100 -0.154 0.000 1.035 64 T CB 1.381 70.188 68.868 -0.103 0.000 0.932 64 T HN 0.534 nan 8.240 nan 0.000 0.469 65 V N 3.154 123.037 119.914 -0.052 0.000 2.971 65 V HA 0.770 4.890 4.120 0.000 0.000 0.281 65 V C -1.288 174.783 176.094 -0.038 0.000 1.470 65 V CA -0.574 61.718 62.300 -0.012 0.000 0.966 65 V CB 2.016 33.847 31.823 0.013 0.000 1.156 65 V HN 1.022 nan 8.190 nan 0.000 0.441 66 R N 2.953 123.448 120.500 -0.008 0.000 2.979 66 R HA 0.667 5.007 4.340 0.000 0.000 0.286 66 R C -0.237 176.070 176.300 0.012 0.000 0.972 66 R CA 0.225 56.322 56.100 -0.006 0.000 0.828 66 R CB 1.361 31.650 30.300 -0.018 0.000 1.368 66 R HN 2.320 nan 8.270 nan 0.000 0.511 67 G N -0.542 108.267 108.800 0.015 0.000 2.306 67 G HA2 0.180 4.140 3.960 0.000 0.000 0.262 67 G HA3 0.180 4.140 3.960 0.000 0.000 0.262 67 G C 0.615 175.525 174.900 0.017 0.000 1.263 67 G CA 0.050 45.160 45.100 0.015 0.000 1.088 67 G HN 1.188 nan 8.290 nan 0.000 0.489 68 G N -0.044 108.763 108.800 0.012 0.000 3.051 68 G HA2 0.318 4.278 3.960 0.000 0.000 0.266 68 G HA3 0.318 4.278 3.960 0.000 0.000 0.266 68 G C 1.416 176.323 174.900 0.012 0.000 1.060 68 G CA 2.724 47.829 45.100 0.008 0.000 0.757 68 G HN 2.521 nan 8.290 nan 0.000 0.926 69 G N -3.401 105.406 108.800 0.012 0.000 2.547 69 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 69 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 69 G C 0.032 174.938 174.900 0.010 0.000 1.471 69 G CA 0.404 45.514 45.100 0.016 0.000 0.798 69 G HN 0.379 nan 8.290 nan 0.000 0.504 70 K N 0.335 120.750 120.400 0.025 0.000 2.589 70 K HA -0.251 4.069 4.320 0.000 0.000 0.215 70 K C 2.657 179.196 176.600 -0.103 0.000 0.669 70 K CA 1.981 58.261 56.287 -0.012 0.000 0.850 70 K CB -1.227 31.195 32.500 -0.129 0.000 0.275 70 K HN 0.602 nan 8.250 nan 0.000 1.053 71 S N -0.853 114.749 115.700 -0.165 0.000 2.380 71 S HA -0.325 4.145 4.470 0.000 0.000 0.290 71 S C 1.962 176.488 174.600 -0.123 0.000 1.080 71 S CA 3.029 61.121 58.200 -0.179 0.000 1.468 71 S CB -1.368 61.759 63.200 -0.122 0.000 1.303 71 S HN 0.602 nan 8.310 nan 0.000 0.457 72 G N 0.684 109.442 108.800 -0.070 0.000 2.703 72 G HA2 -0.380 3.580 3.960 0.000 0.000 0.222 72 G HA3 -0.380 3.580 3.960 0.000 0.000 0.222 72 G C 1.349 176.233 174.900 -0.028 0.000 1.183 72 G CA 1.562 46.638 45.100 -0.040 0.000 0.775 72 G HN 0.768 nan 8.290 nan 0.000 0.615 73 Q N -0.084 119.703 119.800 -0.022 0.000 2.077 73 Q HA -0.085 4.255 4.340 0.000 0.000 0.206 73 Q C 2.713 178.712 176.000 -0.002 0.000 0.989 73 Q CA 1.457 57.261 55.803 0.001 0.000 0.853 73 Q CB -0.292 28.458 28.738 0.019 0.000 0.907 73 Q HN 0.615 nan 8.270 nan 0.000 0.418 74 I N 1.909 122.435 120.570 -0.073 0.000 2.163 74 I HA -0.315 3.855 4.170 0.000 0.000 0.243 74 I C 2.061 178.185 176.117 0.012 0.000 1.085 74 I CA 1.393 62.634 61.300 -0.098 0.000 1.347 74 I CB -0.744 36.956 38.000 -0.499 0.000 1.044 74 I HN 0.337 nan 8.210 nan 0.000 0.408 75 D N 2.059 122.451 120.400 -0.014 0.000 2.106 75 D HA -0.261 4.379 4.640 0.000 0.000 0.191 75 D C 2.154 178.498 176.300 0.073 0.000 0.997 75 D CA 1.619 55.642 54.000 0.039 0.000 0.834 75 D CB -0.661 40.145 40.800 0.011 0.000 0.956 75 D HN 0.395 nan 8.370 nan 0.000 0.448 76 A N 1.657 124.508 122.820 0.052 0.000 1.915 76 A HA -0.248 4.072 4.320 0.000 0.000 0.220 76 A C 2.554 180.196 177.584 0.096 0.000 1.198 76 A CA 2.094 54.169 52.037 0.063 0.000 0.647 76 A CB -1.102 17.927 19.000 0.049 0.000 0.825 76 A HN 0.334 nan 8.150 nan 0.000 0.456 77 I N -0.653 119.987 120.570 0.116 0.000 2.087 77 I HA -0.345 3.825 4.170 0.000 0.000 0.240 77 I C 2.614 178.837 176.117 0.176 0.000 1.054 77 I CA 2.016 63.413 61.300 0.163 0.000 1.311 77 I CB -0.483 37.655 38.000 0.229 0.000 1.024 77 I HN 0.306 nan 8.210 nan 0.000 0.402 78 K N 1.136 121.656 120.400 0.200 0.000 2.089 78 K HA -0.212 4.108 4.320 0.000 0.000 0.210 78 K C 2.075 178.807 176.600 0.219 0.000 1.048 78 K CA 1.796 58.216 56.287 0.222 0.000 0.926 78 K CB -0.353 32.289 32.500 0.238 0.000 0.714 78 K HN 0.244 nan 8.250 nan 0.000 0.448 79 L N 0.157 121.503 121.223 0.205 0.000 2.083 79 L HA -0.110 4.230 4.340 0.000 0.000 0.209 79 L C 2.582 179.506 176.870 0.090 0.000 1.083 79 L CA 1.940 56.906 54.840 0.209 0.000 0.752 79 L CB -1.826 40.326 42.059 0.156 0.000 0.899 79 L HN 0.349 nan 8.230 nan 0.000 0.433 80 G N 0.270 109.113 108.800 0.070 0.000 2.469 80 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 80 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 80 G C 1.704 176.601 174.900 -0.006 0.000 1.150 80 G CA 0.864 45.978 45.100 0.023 0.000 0.763 80 G HN 0.310 nan 8.290 nan 0.000 0.561 81 I N 1.479 122.063 120.570 0.023 0.000 2.039 81 I HA -0.288 3.882 4.170 0.000 0.000 0.233 81 I C 3.358 179.391 176.117 -0.139 0.000 1.040 81 I CA 1.384 62.664 61.300 -0.034 0.000 1.308 81 I CB -0.654 37.346 38.000 0.001 0.000 1.035 81 I HN 0.264 nan 8.210 nan 0.000 0.392 82 A N 0.660 123.332 122.820 -0.245 0.000 1.896 82 A HA -0.359 3.961 4.320 0.000 0.000 0.220 82 A C 2.344 179.773 177.584 -0.258 0.000 1.206 82 A CA 2.728 54.470 52.037 -0.492 0.000 0.647 82 A CB -0.964 17.402 19.000 -1.056 0.000 0.828 82 A HN 0.442 nan 8.150 nan 0.000 0.455 83 R N -0.455 119.953 120.500 -0.154 0.000 2.115 83 R HA -0.184 4.156 4.340 0.000 0.000 0.239 83 R C 2.336 178.570 176.300 -0.109 0.000 1.133 83 R CA 2.286 58.314 56.100 -0.121 0.000 0.935 83 R CB -0.738 29.483 30.300 -0.133 0.000 0.853 83 R HN 0.472 nan 8.270 nan 0.000 0.433 84 A N 0.728 123.488 122.820 -0.101 0.000 1.903 84 A HA -0.241 4.079 4.320 0.000 0.000 0.219 84 A C 2.113 179.666 177.584 -0.052 0.000 1.191 84 A CA 1.884 53.889 52.037 -0.054 0.000 0.638 84 A CB -0.947 18.011 19.000 -0.070 0.000 0.823 84 A HN 0.449 nan 8.150 nan 0.000 0.451 85 L N 0.045 121.207 121.223 -0.103 0.000 2.042 85 L HA -0.139 4.201 4.340 0.000 0.000 0.210 85 L C 2.394 179.236 176.870 -0.047 0.000 1.076 85 L CA 2.074 56.876 54.840 -0.064 0.000 0.749 85 L CB -0.623 41.388 42.059 -0.080 0.000 0.893 85 L HN 0.178 nan 8.230 nan 0.000 0.432 86 V N -0.298 119.578 119.914 -0.063 0.000 2.324 86 V HA -0.340 3.780 4.120 0.000 0.000 0.250 86 V C 2.697 178.778 176.094 -0.020 0.000 1.060 86 V CA 1.884 64.155 62.300 -0.047 0.000 1.042 86 V CB -0.800 30.993 31.823 -0.049 0.000 0.650 86 V HN 0.539 nan 8.190 nan 0.000 0.450 87 Q N -0.724 119.090 119.800 0.024 0.000 1.975 87 Q HA -0.245 4.095 4.340 0.000 0.000 0.205 87 Q C 2.236 178.365 176.000 0.214 0.000 0.990 87 Q CA 2.404 58.279 55.803 0.119 0.000 0.845 87 Q CB -0.818 28.037 28.738 0.195 0.000 0.913 87 Q HN 0.759 nan 8.270 nan 0.000 0.420 88 Y N 1.724 122.080 120.300 0.093 0.000 2.165 88 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 88 Y C 0.242 176.087 175.900 -0.092 0.000 1.155 88 Y CA 1.379 59.475 58.100 -0.007 0.000 1.164 88 Y CB 0.111 38.194 38.460 -0.628 0.000 0.978 88 Y HN 0.147 nan 8.280 nan 0.000 0.513 89 N N 1.074 119.493 118.700 -0.468 0.000 2.703 89 N HA 0.178 4.918 4.740 0.000 0.000 0.283 89 N C -2.944 172.332 175.510 -0.389 0.000 1.851 89 N CA -1.183 51.448 53.050 -0.698 0.000 0.826 89 N CB 0.639 38.346 38.487 -1.300 0.000 1.239 89 N HN 0.208 nan 8.380 nan 0.000 0.495 90 P HA 0.040 nan 4.420 nan 0.000 0.245 90 P C -0.467 176.769 177.300 -0.108 0.000 1.670 90 P CA 0.563 63.596 63.100 -0.112 0.000 1.146 90 P CB -0.607 31.054 31.700 -0.066 0.000 1.954 91 D N -1.901 118.436 120.400 -0.106 0.000 3.137 91 D HA -0.052 4.588 4.640 0.000 0.000 0.308 91 D C -0.446 175.929 176.300 0.127 0.000 1.531 91 D CA -0.302 53.676 54.000 -0.037 0.000 0.899 91 D CB -1.291 39.451 40.800 -0.098 0.000 1.670 91 D HN 0.234 nan 8.370 nan 0.000 0.425 92 Y N 0.461 120.713 120.300 -0.079 0.000 2.756 92 Y HA 0.318 4.868 4.550 0.000 0.000 0.300 92 Y C 1.844 177.714 175.900 -0.048 0.000 1.113 92 Y CA -0.896 57.160 58.100 -0.073 0.000 1.291 92 Y CB 0.502 38.900 38.460 -0.104 0.000 1.175 92 Y HN -0.077 nan 8.280 nan 0.000 0.534 93 R N 1.675 122.237 120.500 0.104 0.000 2.081 93 R HA -0.111 4.229 4.340 0.000 0.000 0.235 93 R C 1.859 178.181 176.300 0.036 0.000 1.131 93 R CA 1.351 57.485 56.100 0.057 0.000 0.960 93 R CB -0.473 29.853 30.300 0.044 0.000 0.856 93 R HN 0.269 nan 8.270 nan 0.000 0.436 94 A N -0.015 122.819 122.820 0.022 0.000 2.088 94 A HA -0.015 4.305 4.320 0.000 0.000 0.218 94 A C 0.944 178.504 177.584 -0.040 0.000 1.420 94 A CA 0.889 52.923 52.037 -0.005 0.000 1.371 94 A CB -0.307 18.689 19.000 -0.008 0.000 0.788 94 A HN 0.248 nan 8.150 nan 0.000 0.575 95 K N -2.519 117.864 120.400 -0.028 0.000 3.035 95 K HA 0.053 4.373 4.320 0.000 0.000 0.186 95 K C 1.159 177.787 176.600 0.047 0.000 1.903 95 K CA 0.267 56.531 56.287 -0.038 0.000 1.445 95 K CB -0.608 31.797 32.500 -0.158 0.000 2.187 95 K HN 0.352 nan 8.250 nan 0.000 0.619 96 L N 2.844 124.091 121.223 0.040 0.000 2.093 96 L HA -0.033 4.307 4.340 0.000 0.000 0.208 96 L C 2.223 179.270 176.870 0.295 0.000 1.085 96 L CA 2.087 57.000 54.840 0.121 0.000 0.755 96 L CB -0.276 41.769 42.059 -0.023 0.000 0.904 96 L HN 0.064 nan 8.230 nan 0.000 0.435 97 K N -0.306 120.184 120.400 0.151 0.000 2.031 97 K HA -0.018 4.302 4.320 0.000 0.000 0.205 97 K C -0.570 176.082 176.600 0.087 0.000 1.049 97 K CA 1.218 57.575 56.287 0.116 0.000 0.939 97 K CB -1.326 31.213 32.500 0.065 0.000 0.717 97 K HN 0.165 nan 8.250 nan 0.000 0.438 98 P HA -0.152 nan 4.420 nan 0.000 0.211 98 P C 0.359 177.680 177.300 0.035 0.000 1.179 98 P CA 0.974 64.097 63.100 0.038 0.000 0.910 98 P CB 0.066 31.784 31.700 0.030 0.000 0.785 99 L N -0.176 121.099 121.223 0.088 0.000 2.933 99 L HA 0.128 4.468 4.340 0.000 0.000 0.258 99 L C 0.884 177.700 176.870 -0.090 0.000 1.253 99 L CA 0.324 55.196 54.840 0.053 0.000 1.096 99 L CB -2.170 40.020 42.059 0.218 0.000 1.432 99 L HN 0.081 nan 8.230 nan 0.000 0.418 100 G N 0.680 109.453 108.800 -0.044 0.000 2.877 100 G HA2 -0.281 3.679 3.960 0.000 0.000 0.333 100 G HA3 -0.281 3.679 3.960 0.000 0.000 0.333 100 G C -0.343 174.390 174.900 -0.279 0.000 0.173 100 G CA 0.017 45.066 45.100 -0.085 0.000 1.236 100 G HN 0.447 nan 8.290 nan 0.000 0.416 101 F N 2.493 122.441 119.950 -0.003 0.000 2.766 101 F HA 0.346 4.873 4.527 0.000 0.000 0.355 101 F C 0.246 176.041 175.800 -0.007 0.000 1.434 101 F CA -0.669 57.329 58.000 -0.004 0.000 1.139 101 F CB 0.839 39.837 39.000 -0.002 0.000 1.816 101 F HN 0.568 nan 8.300 nan 0.000 0.600 102 L N -0.351 120.931 121.223 0.097 0.000 2.620 102 L HA 0.919 5.259 4.340 0.000 0.000 0.261 102 L C -0.757 176.128 176.870 0.026 0.000 0.978 102 L CA -0.536 54.342 54.840 0.064 0.000 0.897 102 L CB 1.713 43.804 42.059 0.053 0.000 1.207 102 L HN 0.167 nan 8.230 nan 0.000 0.425 103 T N -0.101 114.467 114.554 0.024 0.000 3.081 103 T HA -0.034 4.316 4.350 0.000 0.000 0.369 103 T C 0.390 175.094 174.700 0.008 0.000 1.688 103 T CA -0.280 61.825 62.100 0.008 0.000 0.971 103 T CB 0.852 69.719 68.868 -0.002 0.000 1.899 103 T HN 0.872 nan 8.240 nan 0.000 0.509 104 R N 1.329 121.832 120.500 0.004 0.000 2.075 104 R HA -0.001 4.339 4.340 0.000 0.000 0.232 104 R C -0.314 175.985 176.300 -0.001 0.000 1.126 104 R CA 2.068 58.171 56.100 0.004 0.000 0.963 104 R CB 0.088 30.389 30.300 0.002 0.000 0.858 104 R HN 0.832 nan 8.270 nan 0.000 0.435 105 D N -1.512 118.885 120.400 -0.006 0.000 2.941 105 D HA -0.084 4.556 4.640 0.000 0.000 0.196 105 D C -0.980 175.315 176.300 -0.008 0.000 0.994 105 D CA 0.605 54.599 54.000 -0.011 0.000 0.899 105 D CB -1.099 39.692 40.800 -0.016 0.000 0.885 105 D HN 0.450 nan 8.370 nan 0.000 0.420 106 A N 1.807 124.623 122.820 -0.006 0.000 2.510 106 A HA -0.086 4.234 4.320 0.000 0.000 0.232 106 A C 1.189 178.770 177.584 -0.005 0.000 1.715 106 A CA 0.485 52.519 52.037 -0.005 0.000 1.612 106 A CB -0.327 18.671 19.000 -0.003 0.000 0.795 106 A HN 0.267 nan 8.150 nan 0.000 0.637 107 R N 0.479 120.974 120.500 -0.007 0.000 3.863 107 R HA 0.333 4.673 4.340 0.000 0.000 0.304 107 R C -0.756 175.540 176.300 -0.006 0.000 1.485 107 R CA 0.203 56.298 56.100 -0.008 0.000 1.355 107 R CB -0.350 29.943 30.300 -0.012 0.000 1.457 107 R HN 0.480 nan 8.270 nan 0.000 0.669 108 V N -4.524 115.388 119.914 -0.004 0.000 3.279 108 V HA 0.255 4.375 4.120 0.000 0.000 0.296 108 V C 0.428 176.522 176.094 -0.000 0.000 1.470 108 V CA -1.344 60.955 62.300 -0.003 0.000 1.065 108 V CB 1.245 33.066 31.823 -0.004 0.000 1.124 108 V HN -0.124 nan 8.190 nan 0.000 0.461 109 V N 2.452 122.366 119.914 0.001 0.000 2.901 109 V HA -0.042 4.078 4.120 0.000 0.000 0.290 109 V C 1.493 177.589 176.094 0.003 0.000 1.326 109 V CA 1.872 64.173 62.300 0.003 0.000 1.395 109 V CB -0.164 31.660 31.823 0.002 0.000 0.849 109 V HN 1.303 nan 8.190 nan 0.000 0.504 110 E N 4.719 124.922 120.200 0.005 0.000 2.406 110 E HA 0.162 4.512 4.350 0.000 0.000 0.204 110 E C 0.713 177.315 176.600 0.004 0.000 0.820 110 E CA 0.163 56.565 56.400 0.004 0.000 1.136 110 E CB 0.748 30.451 29.700 0.005 0.000 1.129 110 E HN 0.704 nan 8.360 nan 0.000 0.530 111 R N -0.139 120.366 120.500 0.009 0.000 3.329 111 R HA 0.220 4.560 4.340 0.000 0.000 0.251 111 R C -1.758 174.556 176.300 0.023 0.000 1.023 111 R CA -0.522 55.583 56.100 0.009 0.000 1.009 111 R CB 1.047 31.347 30.300 -0.001 0.000 1.250 111 R HN 0.025 nan 8.270 nan 0.000 0.518 112 K N 2.926 123.341 120.400 0.025 0.000 2.110 112 K HA 0.452 4.772 4.320 0.000 0.000 0.263 112 K C -1.156 175.475 176.600 0.050 0.000 0.975 112 K CA -0.444 55.874 56.287 0.051 0.000 0.895 112 K CB 1.009 33.537 32.500 0.047 0.000 1.060 112 K HN 0.490 nan 8.250 nan 0.000 0.448 113 K N 1.462 121.922 120.400 0.099 0.000 2.469 113 K HA 0.202 4.522 4.320 0.000 0.000 0.268 113 K C -1.214 175.548 176.600 0.271 0.000 1.027 113 K CA -0.757 55.597 56.287 0.112 0.000 0.893 113 K CB 0.539 33.123 32.500 0.141 0.000 1.460 113 K HN 0.546 nan 8.250 nan 0.000 0.449 114 Y N 0.665 120.978 120.300 0.022 0.000 2.846 114 Y HA 0.253 4.803 4.550 0.000 0.000 0.352 114 Y C 0.811 176.706 175.900 -0.007 0.000 1.298 114 Y CA 0.017 58.126 58.100 0.016 0.000 1.634 114 Y CB -1.092 37.371 38.460 0.005 0.000 1.214 114 Y HN 0.733 nan 8.280 nan 0.000 0.529 115 G N 3.591 112.467 108.800 0.126 0.000 2.698 115 G HA2 -0.258 3.702 3.960 0.000 0.000 0.225 115 G HA3 -0.258 3.702 3.960 0.000 0.000 0.225 115 G C -0.020 174.814 174.900 -0.109 0.000 1.345 115 G CA -0.537 44.522 45.100 -0.069 0.000 0.871 115 G HN 1.243 nan 8.290 nan 0.000 0.540 116 K N 0.010 120.287 120.400 -0.205 0.000 3.017 116 K HA -0.372 3.948 4.320 0.000 0.000 0.246 116 K C 1.224 177.789 176.600 -0.058 0.000 0.862 116 K CA 2.567 58.761 56.287 -0.155 0.000 0.631 116 K CB -2.073 30.385 32.500 -0.070 0.000 1.358 116 K HN 1.387 nan 8.250 nan 0.000 0.484 117 H N 0.268 119.350 119.070 0.021 0.000 1.478 117 H HA -0.260 4.296 4.556 0.000 0.000 0.096 117 H C 0.979 176.320 175.328 0.021 0.000 1.203 117 H CA 2.397 58.458 56.048 0.022 0.000 1.889 117 H CB -0.904 28.865 29.762 0.012 0.000 2.245 117 H HN 0.499 nan 8.280 nan 0.000 0.956 118 K N 2.294 122.791 120.400 0.162 0.000 3.271 118 K HA 0.171 4.491 4.320 0.000 0.000 0.281 118 K C 0.759 177.397 176.600 0.063 0.000 1.000 118 K CA 0.542 56.882 56.287 0.089 0.000 1.087 118 K CB -0.655 31.884 32.500 0.064 0.000 1.214 118 K HN 0.530 nan 8.250 nan 0.000 0.313 119 A N 1.001 123.865 122.820 0.073 0.000 2.633 119 A HA -0.288 4.032 4.320 0.000 0.000 0.308 119 A C 1.045 178.656 177.584 0.045 0.000 1.436 119 A CA 2.149 54.223 52.037 0.061 0.000 1.094 119 A CB -0.693 18.336 19.000 0.048 0.000 0.852 119 A HN 0.824 nan 8.150 nan 0.000 0.518 120 R N -3.081 117.441 120.500 0.036 0.000 2.320 120 R HA 0.115 4.455 4.340 0.000 0.000 0.218 120 R C 0.632 176.941 176.300 0.014 0.000 0.694 120 R CA 0.136 56.250 56.100 0.023 0.000 0.936 120 R CB 0.385 30.698 30.300 0.023 0.000 1.574 120 R HN 0.362 nan 8.270 nan 0.000 0.463 121 R N 2.220 122.728 120.500 0.013 0.000 3.657 121 R HA 0.348 4.688 4.340 0.000 0.000 0.220 121 R C -0.494 175.782 176.300 -0.041 0.000 1.548 121 R CA -0.053 56.047 56.100 0.000 0.000 1.465 121 R CB 0.361 30.675 30.300 0.023 0.000 1.330 121 R HN 0.089 nan 8.270 nan 0.000 0.707 122 A N 4.631 127.428 122.820 -0.037 0.000 2.553 122 A HA 0.093 4.413 4.320 0.000 0.000 0.258 122 A C -1.729 175.799 177.584 -0.094 0.000 1.069 122 A CA -0.913 51.081 52.037 -0.071 0.000 0.767 122 A CB -0.332 18.646 19.000 -0.037 0.000 0.997 122 A HN 0.499 nan 8.150 nan 0.000 0.512 123 P HA -0.047 nan 4.420 nan 0.000 0.263 123 P C -0.315 176.906 177.300 -0.132 0.000 1.168 123 P CA 0.430 63.441 63.100 -0.148 0.000 0.759 123 P CB 0.308 31.894 31.700 -0.191 0.000 0.782 124 Q N 2.173 121.937 119.800 -0.061 0.000 2.260 124 Q HA 0.268 4.608 4.340 0.000 0.000 0.242 124 Q C -0.172 175.838 176.000 0.016 0.000 0.932 124 Q CA -0.516 55.298 55.803 0.018 0.000 0.891 124 Q CB 0.322 29.098 28.738 0.063 0.000 1.222 124 Q HN 0.323 nan 8.270 nan 0.000 0.453 125 Y N 0.880 121.168 120.300 -0.021 0.000 2.926 125 Y HA 0.207 4.757 4.550 0.000 0.000 0.506 125 Y C 1.354 177.245 175.900 -0.014 0.000 1.476 125 Y CA 0.454 58.543 58.100 -0.018 0.000 2.159 125 Y CB -0.066 38.383 38.460 -0.017 0.000 1.794 125 Y HN 1.017 nan 8.280 nan 0.000 0.668 126 S N -0.978 114.850 115.700 0.213 0.000 4.209 126 S HA 0.299 4.769 4.470 0.000 0.000 0.225 126 S C -1.232 173.404 174.600 0.059 0.000 1.128 126 S CA -0.878 57.380 58.200 0.097 0.000 1.240 126 S CB 0.407 63.645 63.200 0.064 0.000 1.892 126 S HN 0.419 nan 8.310 nan 0.000 0.639 127 K N 1.427 121.852 120.400 0.041 0.000 2.526 127 K HA 0.528 4.848 4.320 0.000 0.000 0.214 127 K C -0.213 176.396 176.600 0.016 0.000 1.088 127 K CA -0.603 55.695 56.287 0.018 0.000 1.058 127 K CB 0.889 33.396 32.500 0.011 0.000 1.653 127 K HN 0.239 nan 8.250 nan 0.000 0.521 128 R N 0.000 120.509 120.500 0.016 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.109 56.100 0.014 0.000 0.921 128 R CB 0.000 30.324 30.300 0.040 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535